6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione

C17H18N6O3S — CID 24980173

IUPAC6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H18N6O3S/c1-9(12(24)11-13(18)22(2)17(26)23(3)15(11)25)27-16-19-14(20-21-16)10-7-5-4-6-8-10/h4-9H,18H2,1-3H3,(H,19,20,21)
InChIKeyMLHWMISRBUOWJL-UHFFFAOYSA-N
MW386.44 g/mol
LogP0.81
Rot. Bonds5

About 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione (PubChem CID 24980173) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
PubChem CID24980173
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
SMILESCC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H18N6O3S/c1-9(12(24)11-13(18)22(2)17(26)23(3)15(11)25)27-16-19-14(20-21-16)10-7-5-4-6-8-10/h4-9H,18H2,1-3H3,(H,19,20,21)
InChIKeyMLHWMISRBUOWJL-UHFFFAOYSA-N
XLogP0.81
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione (CID 24980173) is 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione is CC(Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione?
The InChIKey is MLHWMISRBUOWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-9(12(24)11-13(18)22(2)17(26)23(3)15(11)25)27-16-19-14(20-21-16)10-7-5-4-6-8-10/h4-9H,18H2,1-3H3,(H,19,20,21).
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione has a molecular weight of 386.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24980173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).